首 页  |  期刊简介  |  投稿须知  |  专家审稿  |  编者登陆  |  公告信息  |  联系我们  |  English
引用本文格式: Ding Can,Gao Zhen-Jiang,Hu Xing,Yuan Zhao. First-principles calculation of electrical properties of Ni-C co-doped AgSnO2 contact materials [J]. J. At. Mol. Phys., 2022, 39: 046005 (in Chinese) [丁璨,高振江,胡兴,袁召. Ni-C共掺杂AgSnO2触头材料电性能第一性原理计算 [J]. 原子与分子物理学报, 2022, 39: 046005]
 
Ni-C共掺杂AgSnO2触头材料电性能第一性原理计算
First-principles calculation of electrical properties of Ni-C co-doped AgSnO2 contact materials
摘要点击 85  全文点击 7  投稿时间:2020-12-17  修订日期:2021-01-05
查看全文  查看/发表评论  下载PDF阅读器
DOI编号   
中文关键词   AgSnO2触头材料  第一性原理  共掺杂  电性能
英文关键词   AgSnO2 contact material  first principle  co-doped  electrical properties
基金项目   国家自然科学基金
作者单位E-mail
丁璨 三峡大学电气与新能源学院电气科学楼 dingcan@ctgu.edu.cn 
高振江 三峡大学电气与新能源学院电气科学楼 848327159@qq.com 
胡兴 三峡大学电气与新能源学院  
袁召 华中科技大学  
中文摘要
    采用基于密度泛函理论的第一性原理分析方法的CASTEP软件,计算了Ni、C单掺杂和共掺杂SnO2的晶格参数、能带结构、电子态密度和布局,结果表明:单掺杂和共掺杂均使得晶胞体积略微增大,禁带减小,且仍属于直接带隙半导体,在价带顶和导带底产生杂质能级,其中Ni-C共掺杂时禁带最小,杂质能级最多,电子跃迁需要的能量更小,导电性也就最好.共掺杂时费米能级附近的峰值有所减小,局域性降低,原子间的成键结合力更强,使得SnO2材料也更加稳定.
英文摘要
    Based on the first principles analysis method of density functional theory, the lattice parameters, band structures, electronic densities of states and populations of Ni, C single doped and Ni-C co-doped SnO2 are calculated by CASTEP software. The results show that both single doped and co-doped systems increase the cell volume slightly, reduce the band gap, and still belong to direct band gap semiconductors. Impurity energy levels are generated at the top of valence band and the bottom of conduction band. In co-doped system, the band gap is the smallest, the impurity level is the most, the energy required for electronic transition is smaller, and the conductivity is the best. In addition, in this co-doped system, the peak near Fermi level and the localization decreases, and the bonding force between atoms is stronger, which makes SnO2 more stable.

您是第 4083005 位访客
版权所有 @ 2006《原子与分子物理学报》编辑部
通讯地址:四川省成都市四川大学原子与分子物理研究所   邮编:成都 610065
电话:QQ: 3094757965  传真:  E-mail:jamp@scu.edu.cn
本系统由北京勤云科技发展有限公司设计